USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 115 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ -120:sc= -0.75 (180deg=-2.43) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.249 2.236 -3.436 1.00 72.53 N ATOM 2 CA GLY A 1 -8.166 3.102 -3.006 1.00 5.43 C ATOM 3 C GLY A 1 -6.903 2.330 -2.679 1.00 33.11 C ATOM 4 O GLY A 1 -6.766 1.787 -1.582 1.00 3.11 O ATOM 0 H1 GLY A 1 -9.542 2.499 -4.399 1.00 72.53 H new ATOM 0 H2 GLY A 1 -8.926 1.247 -3.430 1.00 72.53 H new ATOM 0 H3 GLY A 1 -10.056 2.341 -2.788 1.00 72.53 H new ATOM 0 HA2 GLY A 1 -7.952 3.828 -3.790 1.00 5.43 H new ATOM 0 HA3 GLY A 1 -8.482 3.665 -2.128 1.00 5.43 H new ATOM 8 N CYS A 2 -5.979 2.280 -3.632 1.00 51.24 N ATOM 9 CA CYS A 2 -4.721 1.567 -3.440 1.00 31.43 C ATOM 10 C CYS A 2 -3.541 2.408 -3.919 1.00 34.21 C ATOM 11 O CYS A 2 -3.547 2.924 -5.037 1.00 74.22 O ATOM 12 CB CYS A 2 -4.748 0.233 -4.190 1.00 74.11 C ATOM 13 SG CYS A 2 -6.264 -0.740 -3.921 1.00 35.03 S ATOM 0 H CYS A 2 -6.077 2.724 -4.545 1.00 51.24 H new ATOM 0 HA CYS A 2 -4.599 1.375 -2.374 1.00 31.43 H new ATOM 0 HB2 CYS A 2 -4.637 0.426 -5.257 1.00 74.11 H new ATOM 0 HB3 CYS A 2 -3.888 -0.362 -3.883 1.00 74.11 H new ATOM 18 N TRP A 3 -2.532 2.541 -3.066 1.00 60.24 N ATOM 19 CA TRP A 3 -1.345 3.319 -3.402 1.00 51.33 C ATOM 20 C TRP A 3 -0.104 2.729 -2.743 1.00 43.45 C ATOM 21 O TRP A 3 -0.170 2.107 -1.683 1.00 23.12 O ATOM 22 CB TRP A 3 -1.524 4.775 -2.968 1.00 11.35 C ATOM 23 CG TRP A 3 -1.496 4.959 -1.480 1.00 43.03 C ATOM 24 CD1 TRP A 3 -0.458 5.439 -0.734 1.00 43.41 C ATOM 25 CD2 TRP A 3 -2.552 4.664 -0.560 1.00 1.21 C ATOM 26 NE1 TRP A 3 -0.804 5.460 0.595 1.00 34.32 N ATOM 27 CE2 TRP A 3 -2.085 4.991 0.728 1.00 13.54 C ATOM 28 CE3 TRP A 3 -3.847 4.157 -0.698 1.00 35.21 C ATOM 29 CZ2 TRP A 3 -2.868 4.826 1.868 1.00 5.34 C ATOM 30 CZ3 TRP A 3 -4.622 3.994 0.433 1.00 35.24 C ATOM 31 CH2 TRP A 3 -4.131 4.328 1.703 1.00 30.45 C ATOM 0 H TRP A 3 -2.512 2.120 -2.137 1.00 60.24 H new ATOM 0 HA TRP A 3 -1.212 3.283 -4.483 1.00 51.33 H new ATOM 0 HB2 TRP A 3 -0.736 5.380 -3.417 1.00 11.35 H new ATOM 0 HB3 TRP A 3 -2.472 5.148 -3.355 1.00 11.35 H new ATOM 0 HD1 TRP A 3 0.495 5.756 -1.131 1.00 43.41 H new ATOM 0 HE1 TRP A 3 -0.205 5.774 1.359 1.00 34.32 H new ATOM 0 HE3 TRP A 3 -4.235 3.897 -1.672 1.00 35.21 H new ATOM 0 HZ2 TRP A 3 -2.491 5.082 2.847 1.00 5.34 H new ATOM 0 HZ3 TRP A 3 -5.624 3.602 0.338 1.00 35.24 H new ATOM 0 HH2 TRP A 3 -4.763 4.189 2.568 1.00 30.45 H new ATOM 42 N PRO A 4 1.059 2.927 -3.384 1.00 14.13 N ATOM 43 CA PRO A 4 2.338 2.422 -2.876 1.00 63.33 C ATOM 44 C PRO A 4 2.794 3.155 -1.620 1.00 34.35 C ATOM 45 O PRO A 4 2.253 4.205 -1.271 1.00 12.11 O ATOM 46 CB PRO A 4 3.307 2.690 -4.032 1.00 11.53 C ATOM 47 CG PRO A 4 2.702 3.827 -4.780 1.00 14.12 C ATOM 48 CD PRO A 4 1.213 3.660 -4.652 1.00 15.33 C ATOM 0 HA PRO A 4 2.276 1.373 -2.586 1.00 63.33 H new ATOM 0 HB2 PRO A 4 4.301 2.943 -3.664 1.00 11.53 H new ATOM 0 HB3 PRO A 4 3.416 1.812 -4.668 1.00 11.53 H new ATOM 0 HG2 PRO A 4 3.025 4.782 -4.366 1.00 14.12 H new ATOM 0 HG3 PRO A 4 3.008 3.813 -5.826 1.00 14.12 H new ATOM 0 HD2 PRO A 4 0.702 4.622 -4.624 1.00 15.33 H new ATOM 0 HD3 PRO A 4 0.798 3.102 -5.491 1.00 15.33 H new ATOM 56 N VAL A 5 3.792 2.596 -0.942 1.00 20.45 N ATOM 57 CA VAL A 5 4.321 3.197 0.276 1.00 22.51 C ATOM 58 C VAL A 5 5.826 2.985 0.384 1.00 55.22 C ATOM 59 O VAL A 5 6.373 1.988 -0.088 1.00 5.50 O ATOM 60 CB VAL A 5 3.640 2.618 1.529 1.00 15.03 C ATOM 61 CG1 VAL A 5 2.229 3.170 1.676 1.00 63.12 C ATOM 62 CG2 VAL A 5 3.622 1.098 1.472 1.00 65.22 C ATOM 0 H VAL A 5 4.250 1.727 -1.216 1.00 20.45 H new ATOM 0 HA VAL A 5 4.111 4.265 0.219 1.00 22.51 H new ATOM 0 HB VAL A 5 4.215 2.920 2.404 1.00 15.03 H new ATOM 0 HG11 VAL A 5 1.765 2.749 2.568 1.00 63.12 H new ATOM 0 HG12 VAL A 5 2.271 4.255 1.767 1.00 63.12 H new ATOM 0 HG13 VAL A 5 1.640 2.902 0.799 1.00 63.12 H new ATOM 0 HG21 VAL A 5 3.137 0.706 2.366 1.00 65.22 H new ATOM 0 HG22 VAL A 5 3.072 0.774 0.589 1.00 65.22 H new ATOM 0 HG23 VAL A 5 4.644 0.724 1.420 1.00 65.22 H new ATOM 72 N PRO A 6 6.515 3.943 1.022 1.00 55.30 N ATOM 73 CA PRO A 6 7.967 3.882 1.210 1.00 62.43 C ATOM 74 C PRO A 6 8.380 2.794 2.193 1.00 54.42 C ATOM 75 O PRO A 6 9.143 3.045 3.128 1.00 2.34 O ATOM 76 CB PRO A 6 8.311 5.266 1.767 1.00 31.21 C ATOM 77 CG PRO A 6 7.056 5.733 2.422 1.00 63.11 C ATOM 78 CD PRO A 6 5.928 5.159 1.610 1.00 13.04 C ATOM 0 HA PRO A 6 8.488 3.639 0.284 1.00 62.43 H new ATOM 0 HB2 PRO A 6 9.134 5.213 2.480 1.00 31.21 H new ATOM 0 HB3 PRO A 6 8.621 5.946 0.974 1.00 31.21 H new ATOM 0 HG2 PRO A 6 7.005 5.392 3.456 1.00 63.11 H new ATOM 0 HG3 PRO A 6 7.008 6.822 2.442 1.00 63.11 H new ATOM 0 HD2 PRO A 6 5.063 4.928 2.231 1.00 13.04 H new ATOM 0 HD3 PRO A 6 5.591 5.855 0.841 1.00 13.04 H new ATOM 86 N TYR A 7 7.873 1.586 1.979 1.00 12.55 N ATOM 87 CA TYR A 7 8.188 0.459 2.849 1.00 21.10 C ATOM 88 C TYR A 7 7.344 -0.760 2.490 1.00 30.15 C ATOM 89 O TYR A 7 6.214 -0.646 2.014 1.00 12.41 O ATOM 90 CB TYR A 7 7.959 0.838 4.313 1.00 50.33 C ATOM 91 CG TYR A 7 6.691 1.628 4.542 1.00 14.25 C ATOM 92 CD1 TYR A 7 5.446 1.012 4.492 1.00 43.24 C ATOM 93 CD2 TYR A 7 6.736 2.990 4.811 1.00 75.53 C ATOM 94 CE1 TYR A 7 4.285 1.730 4.700 1.00 5.33 C ATOM 95 CE2 TYR A 7 5.579 3.716 5.022 1.00 50.35 C ATOM 96 CZ TYR A 7 4.356 3.082 4.966 1.00 3.20 C ATOM 97 OH TYR A 7 3.201 3.800 5.175 1.00 11.51 O ATOM 0 H TYR A 7 7.242 1.361 1.210 1.00 12.55 H new ATOM 0 HA TYR A 7 9.238 0.206 2.706 1.00 21.10 H new ATOM 0 HB2 TYR A 7 7.924 -0.071 4.914 1.00 50.33 H new ATOM 0 HB3 TYR A 7 8.809 1.421 4.666 1.00 50.33 H new ATOM 0 HD1 TYR A 7 5.386 -0.047 4.287 1.00 43.24 H new ATOM 0 HD2 TYR A 7 7.692 3.491 4.856 1.00 75.53 H new ATOM 0 HE1 TYR A 7 3.326 1.236 4.655 1.00 5.33 H new ATOM 0 HE2 TYR A 7 5.633 4.774 5.230 1.00 50.35 H new ATOM 0 HH TYR A 7 3.426 4.738 5.351 1.00 11.51 H new ATOM 107 N PRO A 8 7.904 -1.956 2.723 1.00 62.52 N ATOM 108 CA PRO A 8 7.220 -3.220 2.432 1.00 42.32 C ATOM 109 C PRO A 8 6.050 -3.476 3.375 1.00 51.21 C ATOM 110 O PRO A 8 6.163 -3.347 4.594 1.00 61.53 O ATOM 111 CB PRO A 8 8.315 -4.271 2.641 1.00 35.30 C ATOM 112 CG PRO A 8 9.270 -3.639 3.593 1.00 75.51 C ATOM 113 CD PRO A 8 9.248 -2.167 3.288 1.00 64.30 C ATOM 0 HA PRO A 8 6.786 -3.228 1.432 1.00 42.32 H new ATOM 0 HB2 PRO A 8 7.904 -5.195 3.047 1.00 35.30 H new ATOM 0 HB3 PRO A 8 8.804 -4.526 1.701 1.00 35.30 H new ATOM 0 HG2 PRO A 8 8.974 -3.828 4.625 1.00 75.51 H new ATOM 0 HG3 PRO A 8 10.273 -4.048 3.469 1.00 75.51 H new ATOM 0 HD2 PRO A 8 9.405 -1.568 4.185 1.00 64.30 H new ATOM 0 HD3 PRO A 8 10.029 -1.892 2.580 1.00 64.30 H new ATOM 121 N PRO A 9 4.897 -3.849 2.800 1.00 60.22 N ATOM 122 CA PRO A 9 4.749 -4.005 1.350 1.00 53.22 C ATOM 123 C PRO A 9 4.798 -2.670 0.615 1.00 52.14 C ATOM 124 O PRO A 9 4.150 -1.704 1.018 1.00 40.23 O ATOM 125 CB PRO A 9 3.368 -4.647 1.201 1.00 30.44 C ATOM 126 CG PRO A 9 2.624 -4.233 2.424 1.00 64.21 C ATOM 127 CD PRO A 9 3.647 -4.144 3.522 1.00 43.33 C ATOM 0 HA PRO A 9 5.557 -4.596 0.919 1.00 53.22 H new ATOM 0 HB2 PRO A 9 2.867 -4.302 0.297 1.00 30.44 H new ATOM 0 HB3 PRO A 9 3.441 -5.732 1.131 1.00 30.44 H new ATOM 0 HG2 PRO A 9 2.129 -3.274 2.273 1.00 64.21 H new ATOM 0 HG3 PRO A 9 1.848 -4.957 2.672 1.00 64.21 H new ATOM 0 HD2 PRO A 9 3.401 -3.359 4.238 1.00 43.33 H new ATOM 0 HD3 PRO A 9 3.717 -5.076 4.083 1.00 43.33 H new ATOM 135 N PHE A 10 5.570 -2.623 -0.466 1.00 52.50 N ATOM 136 CA PHE A 10 5.704 -1.406 -1.258 1.00 12.04 C ATOM 137 C PHE A 10 4.352 -0.968 -1.814 1.00 3.01 C ATOM 138 O PHE A 10 4.178 0.182 -2.219 1.00 43.20 O ATOM 139 CB PHE A 10 6.693 -1.624 -2.404 1.00 64.22 C ATOM 140 CG PHE A 10 8.113 -1.801 -1.945 1.00 25.44 C ATOM 141 CD1 PHE A 10 8.862 -0.712 -1.533 1.00 11.00 C ATOM 142 CD2 PHE A 10 8.697 -3.057 -1.928 1.00 24.13 C ATOM 143 CE1 PHE A 10 10.168 -0.871 -1.109 1.00 43.33 C ATOM 144 CE2 PHE A 10 10.003 -3.223 -1.506 1.00 21.14 C ATOM 145 CZ PHE A 10 10.739 -2.129 -1.097 1.00 61.53 C ATOM 0 H PHE A 10 6.112 -3.414 -0.813 1.00 52.50 H new ATOM 0 HA PHE A 10 6.082 -0.618 -0.607 1.00 12.04 H new ATOM 0 HB2 PHE A 10 6.391 -2.504 -2.972 1.00 64.22 H new ATOM 0 HB3 PHE A 10 6.643 -0.773 -3.084 1.00 64.22 H new ATOM 0 HD1 PHE A 10 8.421 0.274 -1.543 1.00 11.00 H new ATOM 0 HD2 PHE A 10 8.126 -3.916 -2.248 1.00 24.13 H new ATOM 0 HE1 PHE A 10 10.741 -0.014 -0.788 1.00 43.33 H new ATOM 0 HE2 PHE A 10 10.447 -4.207 -1.496 1.00 21.14 H new ATOM 0 HZ PHE A 10 11.760 -2.256 -0.768 1.00 61.53 H new ATOM 155 N PHE A 11 3.398 -1.893 -1.831 1.00 32.25 N ATOM 156 CA PHE A 11 2.062 -1.604 -2.338 1.00 23.20 C ATOM 157 C PHE A 11 1.034 -1.628 -1.210 1.00 41.45 C ATOM 158 O PHE A 11 0.892 -2.628 -0.507 1.00 41.13 O ATOM 159 CB PHE A 11 1.674 -2.616 -3.418 1.00 61.52 C ATOM 160 CG PHE A 11 2.046 -4.029 -3.077 1.00 44.23 C ATOM 161 CD1 PHE A 11 3.293 -4.531 -3.413 1.00 53.51 C ATOM 162 CD2 PHE A 11 1.150 -4.857 -2.420 1.00 25.05 C ATOM 163 CE1 PHE A 11 3.640 -5.832 -3.100 1.00 1.14 C ATOM 164 CE2 PHE A 11 1.490 -6.159 -2.105 1.00 60.04 C ATOM 165 CZ PHE A 11 2.737 -6.647 -2.446 1.00 52.31 C ATOM 0 H PHE A 11 3.525 -2.849 -1.499 1.00 32.25 H new ATOM 0 HA PHE A 11 2.074 -0.605 -2.773 1.00 23.20 H new ATOM 0 HB2 PHE A 11 0.598 -2.562 -3.585 1.00 61.52 H new ATOM 0 HB3 PHE A 11 2.156 -2.338 -4.355 1.00 61.52 H new ATOM 0 HD1 PHE A 11 4.002 -3.898 -3.926 1.00 53.51 H new ATOM 0 HD2 PHE A 11 0.174 -4.480 -2.151 1.00 25.05 H new ATOM 0 HE1 PHE A 11 4.616 -6.211 -3.366 1.00 1.14 H new ATOM 0 HE2 PHE A 11 0.782 -6.794 -1.593 1.00 60.04 H new ATOM 0 HZ PHE A 11 3.005 -7.664 -2.201 1.00 52.31 H new ATOM 175 N ASP A 12 0.321 -0.519 -1.044 1.00 55.21 N ATOM 176 CA ASP A 12 -0.694 -0.412 -0.002 1.00 62.14 C ATOM 177 C ASP A 12 -2.087 -0.298 -0.611 1.00 25.34 C ATOM 178 O ASP A 12 -2.540 0.794 -0.953 1.00 3.11 O ATOM 179 CB ASP A 12 -0.413 0.799 0.890 1.00 0.03 C ATOM 180 CG ASP A 12 -0.898 0.594 2.311 1.00 15.01 C ATOM 181 OD1 ASP A 12 -2.107 0.340 2.496 1.00 32.52 O ATOM 182 OD2 ASP A 12 -0.069 0.688 3.240 1.00 42.44 O ATOM 0 H ASP A 12 0.427 0.318 -1.617 1.00 55.21 H new ATOM 0 HA ASP A 12 -0.655 -1.317 0.604 1.00 62.14 H new ATOM 0 HB2 ASP A 12 0.658 0.999 0.900 1.00 0.03 H new ATOM 0 HB3 ASP A 12 -0.898 1.679 0.467 1.00 0.03 H new ATOM 187 N CYS A 13 -2.763 -1.435 -0.745 1.00 10.04 N ATOM 188 CA CYS A 13 -4.105 -1.465 -1.314 1.00 61.44 C ATOM 189 C CYS A 13 -5.146 -1.766 -0.238 1.00 64.02 C ATOM 190 O CYS A 13 -5.070 -2.786 0.447 1.00 23.35 O ATOM 191 CB CYS A 13 -4.187 -2.513 -2.425 1.00 21.41 C ATOM 192 SG CYS A 13 -5.790 -2.557 -3.289 1.00 33.41 S ATOM 0 H CYS A 13 -2.403 -2.348 -0.467 1.00 10.04 H new ATOM 0 HA CYS A 13 -4.316 -0.482 -1.734 1.00 61.44 H new ATOM 0 HB2 CYS A 13 -3.399 -2.318 -3.153 1.00 21.41 H new ATOM 0 HB3 CYS A 13 -3.990 -3.496 -1.998 1.00 21.41 H new ATOM 197 N LYS A 14 -6.117 -0.870 -0.096 1.00 64.54 N ATOM 198 CA LYS A 14 -7.174 -1.038 0.894 1.00 4.31 C ATOM 199 C LYS A 14 -8.376 -0.160 0.561 1.00 62.33 C ATOM 200 O LYS A 14 -8.626 0.861 1.201 1.00 54.12 O ATOM 201 CB LYS A 14 -6.652 -0.697 2.291 1.00 23.32 C ATOM 202 CG LYS A 14 -7.567 -1.160 3.412 1.00 63.03 C ATOM 203 CD LYS A 14 -6.799 -1.379 4.704 1.00 54.15 C ATOM 204 CE LYS A 14 -7.497 -0.723 5.886 1.00 64.15 C ATOM 205 NZ LYS A 14 -8.445 -1.655 6.556 1.00 32.34 N ATOM 0 H LYS A 14 -6.194 -0.020 -0.654 1.00 64.54 H new ATOM 0 HA LYS A 14 -7.491 -2.081 0.876 1.00 4.31 H new ATOM 0 HB2 LYS A 14 -5.670 -1.151 2.424 1.00 23.32 H new ATOM 0 HB3 LYS A 14 -6.517 0.382 2.366 1.00 23.32 H new ATOM 0 HG2 LYS A 14 -8.349 -0.419 3.574 1.00 63.03 H new ATOM 0 HG3 LYS A 14 -8.061 -2.087 3.120 1.00 63.03 H new ATOM 0 HD2 LYS A 14 -6.694 -2.448 4.889 1.00 54.15 H new ATOM 0 HD3 LYS A 14 -5.792 -0.973 4.603 1.00 54.15 H new ATOM 0 HE2 LYS A 14 -6.752 -0.384 6.605 1.00 64.15 H new ATOM 0 HE3 LYS A 14 -8.036 0.161 5.545 1.00 64.15 H new ATOM 0 HZ1 LYS A 14 -8.900 -1.171 7.356 1.00 32.34 H new ATOM 0 HZ2 LYS A 14 -9.171 -1.959 5.877 1.00 32.34 H new ATOM 0 HZ3 LYS A 14 -7.927 -2.487 6.904 1.00 32.34 H new ATOM 219 N PRO A 15 -9.140 -0.566 -0.465 1.00 73.42 N ATOM 220 CA PRO A 15 -10.330 0.169 -0.904 1.00 63.35 C ATOM 221 C PRO A 15 -11.469 0.086 0.106 1.00 23.44 C ATOM 222 O PRO A 15 -11.618 -0.914 0.807 1.00 0.41 O ATOM 223 CB PRO A 15 -10.719 -0.532 -2.207 1.00 45.10 C ATOM 224 CG PRO A 15 -10.166 -1.910 -2.076 1.00 73.23 C ATOM 225 CD PRO A 15 -8.902 -1.774 -1.272 1.00 63.54 C ATOM 0 HA PRO A 15 -10.131 1.234 -1.020 1.00 63.35 H new ATOM 0 HB2 PRO A 15 -11.801 -0.551 -2.339 1.00 45.10 H new ATOM 0 HB3 PRO A 15 -10.301 -0.018 -3.073 1.00 45.10 H new ATOM 0 HG2 PRO A 15 -10.876 -2.570 -1.578 1.00 73.23 H new ATOM 0 HG3 PRO A 15 -9.961 -2.343 -3.055 1.00 73.23 H new ATOM 0 HD2 PRO A 15 -8.728 -2.649 -0.645 1.00 63.54 H new ATOM 0 HD3 PRO A 15 -8.028 -1.663 -1.913 1.00 63.54 H new ATOM 233 N ASN A 16 -12.272 1.143 0.175 1.00 61.01 N ATOM 234 CA ASN A 16 -13.398 1.189 1.100 1.00 14.21 C ATOM 235 C ASN A 16 -14.585 0.402 0.552 1.00 52.45 C ATOM 236 O ASN A 16 -14.666 0.138 -0.648 1.00 54.15 O ATOM 237 CB ASN A 16 -13.810 2.638 1.363 1.00 75.43 C ATOM 238 CG ASN A 16 -12.827 3.367 2.258 1.00 50.54 C ATOM 239 OD1 ASN A 16 -12.819 3.178 3.475 1.00 3.21 O ATOM 240 ND2 ASN A 16 -11.988 4.205 1.658 1.00 33.12 N ATOM 0 H ASN A 16 -12.164 1.979 -0.399 1.00 61.01 H new ATOM 0 HA ASN A 16 -13.084 0.732 2.038 1.00 14.21 H new ATOM 0 HB2 ASN A 16 -13.893 3.167 0.414 1.00 75.43 H new ATOM 0 HB3 ASN A 16 -14.797 2.654 1.824 1.00 75.43 H new ATOM 0 HD21 ASN A 16 -11.303 4.722 2.209 1.00 33.12 H new ATOM 0 HD22 ASN A 16 -12.029 4.331 0.647 1.00 33.12 H new TER 247 ASN A 16